(furan-2-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(thiophen-3-ylmethyl)amine

• ChemBase ID: 702784
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c1(c(nn(c1)CC=C)C)CN(Cc1cscc1)Cc1occc1
• Canonical SMILES: C=CCn1cc(c(n1)C)CN(Cc1ccsc1)Cc1ccco1
• InChI: InChI=1S/C18H21N3OS/c1-3-7-21-12-17(15(2)19-21)11-20(10-16-6-9-23-14-16)13-18-5-4-8-22-18/h3-6,8-9,12,14H,1,7,10-11,13H2,2H3
• InChIKey: SKCTZEVURUKKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-2-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl})(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: (furan-2-ylmethyl)({[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl})(thiophen-3-ylmethyl)amine
• Synonyms: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-(2-furylmethyl)-N-(3-thienylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9049972
• LogD (pH = 7.4): 3.3237617
• Log P: 3.4947574
• Molar Refractivity: 105.9802 cm^3
• Polarizability: 35.92201 Å^3
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.57
• LOG S: -3.63
• Polar Surface Area: 34.2 Å^2
• Rotatable Bonds: 8